! Pwscf input file created with ciftopw.py ! Compound: CsPdCl3 &control calculation = 'bands' prefix = 'CsPdCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.2169779898940511 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6133665941393385 celldm(5) = -0.4004660625622683 celldm(6) = 0.0138326567016069 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 545.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 211 0.00000000 0.00000000 0.00000000 1.0 -0.01328229 0.01328229 0.01328229 1.0 -0.02656458 0.02656458 0.02656458 1.0 -0.03984687 0.03984687 0.03984687 1.0 -0.05312916 0.05312916 0.05312916 1.0 -0.06641145 0.06641145 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0.19733689 0.58837740 -0.19733689 1.0 0.22200400 0.59942457 -0.22200400 1.0 0.24667111 0.61047175 -0.24667111 1.0 0.27133822 0.62151892 -0.27133822 1.0 0.29600533 0.63256610 -0.29600533 1.0 0.32067244 0.64361327 -0.32067244 1.0 0.34533955 0.65466045 -0.34533955 1.0 0.34533955 0.65466045 -0.34533955 1.0 0.35822792 0.64177208 -0.35822792 1.0 0.37111629 0.62888371 -0.37111629 1.0 0.38400466 0.61599534 -0.38400466 1.0 0.39689303 0.60310697 -0.39689303 1.0 0.40978141 0.59021859 -0.40978141 1.0 0.42266978 0.57733022 -0.42266978 1.0 0.43555815 0.56444185 -0.43555815 1.0 0.44844652 0.55155348 -0.44844652 1.0 0.46133489 0.53866511 -0.46133489 1.0 0.47422326 0.52577674 -0.47422326 1.0 0.48711163 0.51288837 -0.48711163 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.47826087 0.47826087 -0.47826087 1.0 0.45652174 0.45652174 -0.45652174 1.0 0.43478261 0.43478261 -0.43478261 1.0 0.41304348 0.41304348 -0.41304348 1.0 0.39130435 0.39130435 -0.39130435 1.0 0.36956522 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